cyflufenamid_CONF10_octanol

Title:	cyflufenamid_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402358
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF10_octanol
F	2.803369	0.844564	2.196451
F	-0.184754	-0.287524	-1.700311
F	1.125144	-1.313622	-3.058421
F	0.393990	-2.321041	-1.310403
F	5.267037	0.612451	1.170014
O	-1.002802	-0.979943	2.240468
O	1.036612	2.454860	-0.341278
N	0.186574	-1.121938	1.579504
N	-0.223872	1.095686	0.977096
C	-2.056839	-2.984943	1.358111
C	-3.256126	-3.869321	1.508665
C	-3.366548	-2.579947	0.756259
C	-1.544478	-2.256271	2.562059
C	0.533495	-0.053030	0.981010
C	1.847079	-0.116140	0.289555
C	2.026180	-0.654726	-0.986118
C	2.956921	0.314710	0.984574
C	0.002959	2.234915	0.249633
C	-1.183455	3.176151	0.241716
C	3.299791	-0.754233	-1.525809
C	0.842204	-1.144544	-1.765723
C	-2.361869	2.519305	-0.432268
C	4.226960	0.204066	0.448215
C	4.406467	-0.327903	-0.807692
C	-2.352271	2.320921	-1.811718
C	-3.440081	2.045186	0.308403
C	-3.398774	1.658675	-2.435476
C	-4.488675	1.380535	-0.314879
C	-4.469218	1.183325	-1.687998
H	-1.294718	-3.328485	0.667742
H	-3.723134	-3.931788	2.484493
H	-3.274039	-4.796006	0.949540
H	-3.909994	-1.765021	1.220124
H	-3.464083	-2.620396	-0.321198
H	-0.793021	-2.848954	3.092920
H	-2.356918	-2.042393	3.259505
H	-1.119250	1.018330	1.442663
H	-0.888019	4.086239	-0.279489
H	-1.436768	3.448430	1.269614
H	3.457305	-1.169783	-2.510653
H	5.401603	-0.410477	-1.224227
H	-1.519390	2.685911	-2.401642
H	-3.462309	2.196114	1.381769
H	-3.377819	1.510506	-3.507661
H	-5.320757	1.017305	0.275008
H	-5.284550	0.663961	-2.174990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.331529
F2	C21	1.339181
F3	C21	1.334058
F4	C21	1.338789
F5	C23	1.330238
O6	N8	1.368083
O6	C13	1.423322
O7	C18	1.210781
N8	C14	1.273230
N9	H37	1.012145
N9	C14	1.375925
N9	C18	1.370583
C10	C13	1.497654
C10	C11	1.497692
C10	C12	1.497192
C10	H30	1.084186
C11	H31	1.083623
C11	C12	1.496928
C11	H32	1.082445
C12	H33	1.083794
C12	H34	1.082618
C13	H36	1.091894
C13	H35	1.094429
C14	C15	1.485798
C15	C17	1.378562
C15	C16	1.396243
C16	C20	1.386814
C16	C21	1.499835
C17	C23	1.383084
C18	C19	1.514452
C19	C22	1.508098
C19	H39	1.093105
C19	H38	1.089586
C20	H40	1.080468
C20	C24	1.386427
C22	C26	1.391375
C22	C25	1.393675
C23	C24	1.375688
C24	H41	1.081950
C25	H42	1.083937
C25	C27	1.386655
C26	H43	1.084153
C26	C28	1.389169
C27	H44	1.082577
C27	C29	1.389436
C28	H45	1.082711
C28	C29	1.387345
C29	H46	1.082435

Solvation input


CPCM Dielectric	-0.03054113Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.67052348	Eh
Nuclear Repulsion	2990.18046388	Eh
Electronic Energy	-4521.85098736	Eh
One Electron Energy	-8050.73657465	Eh
Two Electron Energy	3528.88558729	Eh
Potential Energy	-3057.46489757	Eh
Kinetic Energy	1525.79437410	Eh
Virial Ratio	2.00385121
Dispersion correction	-0.025250268	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.20571	37.92716	-1.27855
y	-3.52727	3.26841	-0.25886
z	6.12408	-6.03532	0.08877
μ [Debye]			3.32343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.67052348	Eh
Final Single Point Energy	-1531.69577374
CPCM Dielectric	-0.03054113	Eh
Nuclear Repulsion	2990.18046388	Eh
Dispersion correction	-0.025250268	Eh

Report data

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